3GWF

Open crystal structure of cyclohexanone monooxygenase


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1W4XPDB entry 1W4X

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION6.50.2M magnesium acetate tetrahydrate, 0.1M sodium cacodylate pH 6.5 and 20% PEG 8000, VAPOR DIFFUSION
Crystal Properties
Matthews coefficientSolvent content
2.4449.57

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.279α = 90
b = 66.958β = 90
c = 135.996γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray932004-09-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X6ANSLSX6A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
12.22099.352742127243
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.22.31796.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB entry 1W4X2.2202742127243305699.350.187670.182170.23666RANDOM35.292
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
-0.040.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.672
r_dihedral_angle_4_deg17.534
r_dihedral_angle_3_deg15.896
r_dihedral_angle_1_deg6.376
r_scangle_it2.72
r_scbond_it1.69
r_angle_refined_deg1.325
r_mcangle_it1.081
r_mcbond_it0.649
r_nbtor_refined0.307
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.672
r_dihedral_angle_4_deg17.534
r_dihedral_angle_3_deg15.896
r_dihedral_angle_1_deg6.376
r_scangle_it2.72
r_scbond_it1.69
r_angle_refined_deg1.325
r_mcangle_it1.081
r_mcbond_it0.649
r_nbtor_refined0.307
r_symmetry_vdw_refined0.254
r_symmetry_hbond_refined0.236
r_nbd_refined0.194
r_xyhbond_nbd_refined0.153
r_chiral_restr0.092
r_bond_refined_d0.011
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4027
Nucleic Acid Atoms
Solvent Atoms247
Heterogen Atoms101

Software

Software
Software NamePurpose
REFMACrefinement